Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.540 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density5.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.036 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
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SubclassificationNLC†
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Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 146.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 169.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 233.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 169.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 56.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 56.4 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 207.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 219.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 219.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 73.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 169.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 169.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 338.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 56.4 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 146.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 279.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 56.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 338.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 261.7 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 169.1 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 98.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 87.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 281.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 46.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 93.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 186.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 233.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 261.7 |
BN (mp-984) | <1 1 0> | <1 0 0> | 261.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 281.9 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 296.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 261.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 261.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 279.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 207.8 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 227.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 281.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 140.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 207.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 174.5 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 103.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 56.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 87.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 140.0 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 73.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 338.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 140.0 |
SiC (mp-7631) | <1 1 1> | <0 1 0> | 169.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 281.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 296.8 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrCaSi (mp-7084) | 0.4092 | 0.000 | 3 |
KRbS (mp-28760) | 0.3623 | 0.008 | 3 |
SrCaGe (mp-12418) | 0.4042 | 0.000 | 3 |
VAsRh (mp-934092) | 0.3119 | 0.002 | 3 |
VAsRh (mp-20395) | 0.2691 | 0.002 | 3 |
Na2LiGaAs2 (mp-9722) | 0.5705 | 0.000 | 4 |
K2LiGaAs2 (mp-9703) | 0.6457 | 0.000 | 4 |
KNa4SnSb3 (mp-6758) | 0.5789 | 0.005 | 4 |
K3Na2SnBi3 (mp-568329) | 0.6086 | 0.000 | 4 |
K2NaInSb2 (mp-505767) | 0.6460 | 0.000 | 4 |
Sr2Sn (mp-978) | 0.0341 | 0.000 | 2 |
Ca2Pb (mp-30478) | 0.1432 | 0.000 | 2 |
Yb2Ge (mp-1694) | 0.0789 | 0.000 | 2 |
Ba2Sn (mp-1981) | 0.1490 | 0.000 | 2 |
Ca2Sn (mp-22735) | 0.1565 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Pb_d |
Final Energy/Atom-2.9043 eV |
Corrected Energy-34.8514 eV
-34.8514 eV = -34.8514 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)